(2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C21H18FN5O3 — CID 166613399

IUPAC(2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C21H18FN5O3/c1-26-20(30)24-17(25-26)18(28)27-11-10-21(16(27)12-6-8-13(22)9-7-12)14-4-2-3-5-15(14)23-19(21)29/h2-9,16H,10-11H2,1H3,(H,23,29)(H,24,25,30)/t16-,21+/m0/s1
InChIKeyKGZACGCLQKDTJF-HRAATJIYSA-N
MW407.41 g/mol
LogP1.72
Rot. Bonds2

About (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

(2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 166613399) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID166613399
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name(2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C21H18FN5O3/c1-26-20(30)24-17(25-26)18(28)27-11-10-21(16(27)12-6-8-13(22)9-7-12)14-4-2-3-5-15(14)23-19(21)29/h2-9,16H,10-11H2,1H3,(H,23,29)(H,24,25,30)/t16-,21+/m0/s1
InChIKeyKGZACGCLQKDTJF-HRAATJIYSA-N
XLogP1.72
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 166613399) is (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is Cn1nc(C(=O)N2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is KGZACGCLQKDTJF-HRAATJIYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-26-20(30)24-17(25-26)18(28)27-11-10-21(16(27)12-6-8-13(22)9-7-12)14-4-2-3-5-15(14)23-19(21)29/h2-9,16H,10-11H2,1H3,(H,23,29)(H,24,25,30)/t16-,21+/m0/s1.
What are the key properties of (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 407.41 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-(4-fluorophenyl)-1'-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 166613399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).